3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzoic acid;3-(3-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole;5-(3-bromo-2-fluorophenyl)-1H-1,2,4-triazole;1,1-dimethoxy-N,N-dimethylmethanamine;bis(3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole);methane;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate

C96H100B2Br4F6IN17O13S — CID 159366623

About 3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzoic acid;3-(3-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole;5-(3-bromo-2-fluorophenyl)-1H-1,2,4-triazole;1,1-dimethoxy-N,N-dimethylmethanamine;bis(3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole);methane;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate

3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzoic acid;3-(3-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole;5-(3-bromo-2-fluorophenyl)-1H-1,2,4-triazole;1,1-dimethoxy-N,N-dimethylmethanamine;bis(3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole);methane;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 159366623) has the molecular formula C96H100B2Br4F6IN17O13S and a molecular weight of 2314.16 g/mol. Its IUPAC name is 3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzoic acid;3-(3-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole;5-(3-bromo-2-fluorophenyl)-1H-1,2,4-triazole;1,1-dimethoxy-N,N-dimethylmethanamine;bis(3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole);methane;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: 3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzoic acid;3-(3-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole;5-(3-bromo-2-fluorophenyl)-1H-1,2,4-triazole;1,1-dimethoxy-N,N-dimethylmethanamine;bis(3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole);methane;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 159366623
• Molecular Formula: C96H100B2Br4F6IN17O13S
• Molecular Weight: 2314.16 g/mol
• Exact Mass: 2309.33
• IUPAC Name: 3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzoic acid;3-(3-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole;5-(3-bromo-2-fluorophenyl)-1H-1,2,4-triazole;1,1-dimethoxy-N,N-dimethylmethanamine;bis(3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole);methane;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COC(OC)N(C)C.Cn1cnc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2F)n1.Cn1cnc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2F)n1.Cn1cnc(-c2cccc(Br)c2F)n1.Fc1c(Br)cccc1-c1ncn[nH]1.NC(=O)c1cccc(Br)c1F.O=C(O)c1cccc(Br)c1F
• InChI: InChI=1S/C29H24IN3O4S.2C15H19BFN3O2.C9H7BrFN3.C8H5BrFN3.C7H5BrFNO.C7H4BrFO2.C5H13NO2.CH4/c1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-14(2)15(3,4)22-16(21-14)11-8-6-7-10(12(11)17)13-18-9-20(5)19-13;1-14-5-12-9(13-14)6-3-2-4-7(10)8(6)11;9-6-3-1-2-5(7(6)10)8-11-4-12-13-8;2*8-5-3-1-2-4(6(5)9)7(10)11;1-6(2)5(7-3)8-4;/h2-18H,19-20H2,1H3;2*6-9H,1-5H3;2-5H,1H3;1-4H,(H,11,12,13);1-3H,(H2,10,11);1-3H,(H,10,11);5H,1-4H3;1H4
• InChIKey: LJFCRUZHGWLFLL-UHFFFAOYSA-N
• XLogP: 19.20
• TPSA: 354.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2314.16
LogP ≤ 5	19.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzoic acid;3-(3-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole;5-(3-bromo-2-fluorophenyl)-1H-1,2,4-triazole;1,1-dimethoxy-N,N-dimethylmethanamine;bis(3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole);methane;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of 3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzoic acid;3-(3-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole;5-(3-bromo-2-fluorophenyl)-1H-1,2,4-triazole;1,1-dimethoxy-N,N-dimethylmethanamine;bis(3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole);methane;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (CID 159366623) is 3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzoic acid;3-(3-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole;5-(3-bromo-2-fluorophenyl)-1H-1,2,4-triazole;1,1-dimethoxy-N,N-dimethylmethanamine;bis(3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole);methane;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for 3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzoic acid;3-(3-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole;5-(3-bromo-2-fluorophenyl)-1H-1,2,4-triazole;1,1-dimethoxy-N,N-dimethylmethanamine;bis(3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole);methane;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for 3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzoic acid;3-(3-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole;5-(3-bromo-2-fluorophenyl)-1H-1,2,4-triazole;1,1-dimethoxy-N,N-dimethylmethanamine;bis(3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole);methane;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate is C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COC(OC)N(C)C.Cn1cnc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2F)n1.Cn1cnc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2F)n1.Cn1cnc(-c2cccc(Br)c2F)n1.Fc1c(Br)cccc1-c1ncn[nH]1.NC(=O)c1cccc(Br)c1F.O=C(O)c1cccc(Br)c1F.

What is the InChIKey of 3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzoic acid;3-(3-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole;5-(3-bromo-2-fluorophenyl)-1H-1,2,4-triazole;1,1-dimethoxy-N,N-dimethylmethanamine;bis(3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole);methane;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is LJFCRUZHGWLFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24IN3O4S.2C15H19BFN3O2.C9H7BrFN3.C8H5BrFN3.C7H5BrFNO.C7H4BrFO2.C5H13NO2.CH4/c1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-14(2)15(3,4)22-16(21-14)11-8-6-7-10(12(11)17)13-18-9-20(5)19-13;1-14-5-12-9(13-14)6-3-2-4-7(10)8(6)11;9-6-3-1-2-5(7(6)10)8-11-4-12-13-8;2*8-5-3-1-2-4(6(5)9)7(10)11;1-6(2)5(7-3)8-4;/h2-18H,19-20H2,1H3;2*6-9H,1-5H3;2-5H,1H3;1-4H,(H,11,12,13);1-3H,(H2,10,11);1-3H,(H,10,11);5H,1-4H3;1H4.

What are the key properties of 3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzoic acid;3-(3-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole;5-(3-bromo-2-fluorophenyl)-1H-1,2,4-triazole;1,1-dimethoxy-N,N-dimethylmethanamine;bis(3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole);methane;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzoic acid;3-(3-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole;5-(3-bromo-2-fluorophenyl)-1H-1,2,4-triazole;1,1-dimethoxy-N,N-dimethylmethanamine;bis(3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole);methane;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 2314.16 g/mol, XLogP of 19.20, 19 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzoic acid;3-(3-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole;5-(3-bromo-2-fluorophenyl)-1H-1,2,4-triazole;1,1-dimethoxy-N,N-dimethylmethanamine;bis(3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole);methane;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 159366623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).